ACCESSION: MSBNK-Eawag-EQ436003
RECORD_TITLE: Oscillamide Y; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2020.02.03
AUTHORS: E. Janssen [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4360
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Oscillamide Y
CH$NAME: (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C45H59N7O10
CH$EXACT_MASS: 857.4323
CH$SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc3ccc(O)cc3)NC1=O)NC(=O)N[C@@H](Cc4ccc(O)cc4)C(O)=O
CH$IUPAC: InChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5,9-10,13,18,23-26H2,1-4H3,(H,46,56)(H,47,58)(H,48,55)(H,51,57)(H,60,61)(H2,49,50,62)/t27-,28+,34-,35+,36+,37+,38+/m1/s1
CH$LINK: PUBCHEM
CID:15342746
CH$LINK: INCHIKEY
KCAKUFQSCADGHZ-JNFDXLRCSA-N
CH$LINK: CHEMSPIDER
24687556
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.897 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 858.4396
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.1
PK$SPLASH: splash10-001i-9411000000-885bbc1b5f4e763c1a35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0808 C5H10N+ 1 84.0808 0.43
86.06 C4H8NO+ 1 86.06 0.01
86.0964 C5H12N+ 1 86.0964 0.09
107.0494 C7H7O+ 1 107.0491 2.36
114.055 C5H8NO2+ 1 114.055 0.6
120.0806 C8H10N+ 1 120.0808 -1.38
129.1027 C6H13N2O+ 1 129.1022 3.24
136.0759 C8H10NO+ 1 136.0757 1.72
150.0915 C9H12NO+ 1 150.0913 1.33
173.0919 C7H13N2O3+ 1 173.0921 -1.21
188.1432 C13H18N+ 1 188.1434 -0.69
205.1342 C12H17N2O+ 1 205.1335 2.99
231.1493 C14H19N2O+ 2 231.1492 0.39
250.1559 C15H22O3+ 3 250.1563 -1.73
274.1564 C17H22O3+ 2 274.1563 0.13
320.1612 C17H18N7+ 3 320.1618 -1.8
387.2391 C21H31N4O3+ 5 387.2391 -0.04
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
84.0808 270601.9 999
86.06 56894.4 210
86.0964 16395.3 60
107.0494 17934.7 66
114.055 37190.5 137
120.0806 58958.6 217
129.1027 20793.3 76
136.0759 18422.4 68
150.0915 21531.8 79
173.0919 9216.4 34
188.1432 5311.1 19
205.1342 19007.1 70
231.1493 21893.2 80
250.1559 6549.6 24
274.1564 4333.2 15
320.1612 31861.2 117
387.2391 16769.5 61
//
